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VITASM-ZINC02734766

 MMsINC code: MMs03951302
Type: Neutral
Formula: C23H37N3
SMILES:   N1(CCC(N2CCN(CC2)Cc2ccccc2)CC1)C1CC(CCC1)C
InChI:   InChI=1/C23H37N3/c1-20-6-5-9-23(18-20)25-12-10-22(11-13-25)26-16-14-24(15-17-26)19-21-7-3-2-4-8-21/h2-4,7-8,20,22-23H,5-6,9-19H2,1H3/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.57 g/mol  logS: -3.73969  SlogP: 4.1137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790063  Sterimol/B1: 2.48699  Sterimol/B2: 4.60277  Sterimol/B3: 5.3477
  Sterimol/B4: 5.66929  Sterimol/L: 18.1545 
 
 Surface and Volume Properties
  Accessible surface: 656.653  Positive charged surface: 517.859  Negative charged surface: 138.794  Volume: 387.625
  Hydrophobic surface: 629.27  Hydrophilic surface: 27.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03951303
VITASM-ZINC02734766